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Cr2ReWN6

Alexandria ALEX

Alex-ID: agm016926239 · Space group: P1 (#1)

Basic Information

Formula
Cr2ReWN6
Alex-ID
agm016926239
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
165.74
ų
Cell a
6.6746
Å
Cell b
5.3989
Å
Cell c
5.3205
Å
α angle
118.87
°
β angle
86.39
°
γ angle
99.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2ReWN6
Cr
2.00 · 20.0%
Re
1.00 · 10.0%
W
1.00 · 10.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2595
eV/atom
Formation energy
-0.2695
eV/atom
Corrected total energy
-95.0578
eV
Raw total energy
-95.0578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
4.8107
Total magnetisation
0.0149
μB

Additional Information

Prototype ID

ABC2D6_2809_spg1

Decomposition

ReN Re3N W2N3 CrN2

Computed at

2024-10-15 06:35:50.360915

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm016926239).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm016926239
data_agm016926239
_cell_length_a     6.67456
_cell_length_b     5.39889
_cell_length_c     5.32051
_cell_angle_alpha  118.87357
_cell_angle_beta   86.39332
_cell_angle_gamma  99.12910
_cell_volume       165.74445
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cr1 Cr 0.32966 0.85440 0.76283 1.00000
  Cr2 Cr 0.55919 0.92628 0.18518 1.00000
  Re1 Re 0.81713 0.55795 0.76430 1.00000
  W1 W 0.55942 0.51068 0.35052 1.00000
  N1 N 0.73868 0.23388 0.41514 1.00000
  N2 N 0.50062 0.63964 0.78017 1.00000
  N3 N 0.39845 0.16972 0.09881 1.00000
  N4 N 0.07509 0.69827 0.74818 1.00000
  N5 N 0.75629 0.63105 0.14240 1.00000
  N6 N 0.40246 0.84500 0.42926 1.00000
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